[(2S,3R,4S,5R,6R)-4-acetyloxy-2-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 3-hydroxybenzoate
| Internal ID | a73257da-c9f2-4b11-b277-7b072f30dfb1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-2-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 3-hydroxybenzoate |
| SMILES (Canonical) | CC(=O)OC1C(C(OC(C1OC(=O)C2=CC(=CC=C2)O)OC3C(C4CCOC(=O)C4=CO3)C=C)CO)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C2=CC(=CC=C2)O)O[C@@H]3[C@@H]([C@H]4CCOC(=O)C4=CO3)C=C)CO)O |
| InChI | InChI=1S/C25H28O12/c1-3-15-16-7-8-32-23(31)17(16)11-33-24(15)37-25-21(36-22(30)13-5-4-6-14(28)9-13)20(34-12(2)27)19(29)18(10-26)35-25/h3-6,9,11,15-16,18-21,24-26,28-29H,1,7-8,10H2,2H3/t15-,16-,18-,19-,20+,21-,24-,25+/m1/s1 |
| InChI Key | AUBUQPJTUXPAMK-BQQOALTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O12 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.15807632 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-4-acetyloxy-2-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 3-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/48404610-831d-11ee-9d12-6ba7b1201a6b.jpg "2D Structure of [(2S,3R,4S,5R,6R)-4-acetyloxy-2-[[(3R,4R,4aR)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 3-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.49% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.95% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.31% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.19% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.55% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.43% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.22% | 91.49% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.42% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.08% | 89.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.13% | 91.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.47% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Centaurium erythraea |
| PubChem | 163050751 |
| LOTUS | LTS0265371 |
| wikiData | Q105100146 |